USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 140 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ILE N :NH3+ -165:sc=-0.00462 (180deg=-0.275) USER MOD Single : A 4 LYS NZ :NH3+ -171:sc= -2! (180deg=-2.42!) USER MOD Single : A 7 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0701) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -10.721 -2.032 5.014 1.00 0.00 N ATOM 2 CA ILE A 1 -10.115 -0.859 4.319 1.00 0.00 C ATOM 3 C ILE A 1 -8.978 -1.317 3.402 1.00 0.00 C ATOM 4 O ILE A 1 -8.130 -2.096 3.790 1.00 0.00 O ATOM 5 CB ILE A 1 -9.576 0.030 5.438 1.00 0.00 C ATOM 6 CG1 ILE A 1 -10.745 0.710 6.156 1.00 0.00 C ATOM 7 CG2 ILE A 1 -8.655 1.097 4.844 1.00 0.00 C ATOM 8 CD1 ILE A 1 -11.619 1.438 5.133 1.00 0.00 C ATOM 0 H1 ILE A 1 -11.635 -1.757 5.427 1.00 0.00 H new ATOM 0 H2 ILE A 1 -10.868 -2.802 4.331 1.00 0.00 H new ATOM 0 H3 ILE A 1 -10.083 -2.356 5.769 1.00 0.00 H new ATOM 0 HA ILE A 1 -10.835 -0.333 3.693 1.00 0.00 H new ATOM 0 HB ILE A 1 -9.016 -0.579 6.148 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -11.336 -0.031 6.693 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -10.369 1.416 6.897 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -8.270 1.731 5.643 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -7.823 0.615 4.331 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -9.214 1.706 4.134 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -12.451 1.922 5.644 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -11.024 2.191 4.616 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -12.006 0.721 4.409 1.00 0.00 H new ATOM 22 N LEU A 2 -8.952 -0.838 2.188 1.00 0.00 N ATOM 23 CA LEU A 2 -7.868 -1.246 1.249 1.00 0.00 C ATOM 24 C LEU A 2 -6.825 -0.131 1.129 1.00 0.00 C ATOM 25 O LEU A 2 -7.086 1.013 1.445 1.00 0.00 O ATOM 26 CB LEU A 2 -8.569 -1.471 -0.092 1.00 0.00 C ATOM 27 CG LEU A 2 -9.103 -2.903 -0.156 1.00 0.00 C ATOM 28 CD1 LEU A 2 -10.624 -2.875 -0.313 1.00 0.00 C ATOM 29 CD2 LEU A 2 -8.482 -3.625 -1.354 1.00 0.00 C ATOM 0 H LEU A 2 -9.634 -0.182 1.806 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.342 -2.138 1.588 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.388 -0.761 -0.210 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.873 -1.294 -0.912 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.842 -3.429 0.763 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.004 -3.896 -0.359 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.068 -2.360 0.539 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.885 -2.349 -1.231 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.862 -4.646 -1.401 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.743 -3.098 -2.272 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.398 -3.646 -1.244 1.00 0.00 H new ATOM 41 N GLY A 3 -5.647 -0.455 0.671 1.00 0.00 N ATOM 42 CA GLY A 3 -4.590 0.585 0.528 1.00 0.00 C ATOM 43 C GLY A 3 -4.272 0.785 -0.953 1.00 0.00 C ATOM 44 O GLY A 3 -3.216 0.420 -1.430 1.00 0.00 O ATOM 0 H GLY A 3 -5.371 -1.396 0.390 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -4.926 1.523 0.969 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.692 0.283 1.067 1.00 0.00 H new ATOM 48 N LYS A 4 -5.184 1.360 -1.682 1.00 0.00 N ATOM 49 CA LYS A 4 -4.951 1.586 -3.137 1.00 0.00 C ATOM 50 C LYS A 4 -3.550 2.156 -3.375 1.00 0.00 C ATOM 51 O LYS A 4 -2.912 1.866 -4.367 1.00 0.00 O ATOM 52 CB LYS A 4 -6.019 2.599 -3.554 1.00 0.00 C ATOM 53 CG LYS A 4 -6.509 2.273 -4.967 1.00 0.00 C ATOM 54 CD LYS A 4 -5.870 3.240 -5.965 1.00 0.00 C ATOM 55 CE LYS A 4 -6.400 4.654 -5.718 1.00 0.00 C ATOM 56 NZ LYS A 4 -5.433 5.553 -6.409 1.00 0.00 N ATOM 0 H LYS A 4 -6.086 1.685 -1.333 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.015 0.661 -3.711 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.854 2.573 -2.853 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.609 3.609 -3.524 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.252 1.246 -5.224 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.595 2.351 -5.014 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.785 3.223 -5.860 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.096 2.929 -6.985 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.407 4.774 -6.119 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.453 4.875 -4.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.639 6.541 -6.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.465 5.316 -6.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.519 5.430 -7.438 1.00 0.00 H new ATOM 70 N ILE A 5 -3.069 2.966 -2.475 1.00 0.00 N ATOM 71 CA ILE A 5 -1.710 3.556 -2.654 1.00 0.00 C ATOM 72 C ILE A 5 -0.862 3.331 -1.399 1.00 0.00 C ATOM 73 O ILE A 5 0.048 4.084 -1.113 1.00 0.00 O ATOM 74 CB ILE A 5 -1.950 5.051 -2.872 1.00 0.00 C ATOM 75 CG1 ILE A 5 -2.928 5.249 -4.033 1.00 0.00 C ATOM 76 CG2 ILE A 5 -0.625 5.738 -3.203 1.00 0.00 C ATOM 77 CD1 ILE A 5 -3.978 6.291 -3.644 1.00 0.00 C ATOM 0 H ILE A 5 -3.556 3.246 -1.624 1.00 0.00 H new ATOM 0 HA ILE A 5 -1.173 3.102 -3.487 1.00 0.00 H new ATOM 0 HB ILE A 5 -2.369 5.485 -1.965 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -2.390 5.574 -4.924 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.412 4.304 -4.280 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -0.796 6.803 -3.358 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.073 5.599 -2.377 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.206 5.302 -4.110 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.674 6.432 -4.471 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.523 5.948 -2.765 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.486 7.237 -3.419 1.00 0.00 H new ATOM 89 N TRP A 6 -1.153 2.306 -0.646 1.00 0.00 N ATOM 90 CA TRP A 6 -0.359 2.048 0.588 1.00 0.00 C ATOM 91 C TRP A 6 -0.224 0.543 0.838 1.00 0.00 C ATOM 92 O TRP A 6 0.795 0.072 1.303 1.00 0.00 O ATOM 93 CB TRP A 6 -1.157 2.709 1.711 1.00 0.00 C ATOM 94 CG TRP A 6 -0.502 3.998 2.093 1.00 0.00 C ATOM 95 CD1 TRP A 6 -1.158 5.143 2.391 1.00 0.00 C ATOM 96 CD2 TRP A 6 0.919 4.294 2.222 1.00 0.00 C ATOM 97 NE1 TRP A 6 -0.230 6.123 2.695 1.00 0.00 N ATOM 98 CE2 TRP A 6 1.063 5.649 2.605 1.00 0.00 C ATOM 99 CE3 TRP A 6 2.085 3.527 2.047 1.00 0.00 C ATOM 100 CZ2 TRP A 6 2.319 6.222 2.806 1.00 0.00 C ATOM 101 CZ3 TRP A 6 3.350 4.101 2.248 1.00 0.00 C ATOM 102 CH2 TRP A 6 3.467 5.446 2.626 1.00 0.00 C ATOM 0 H TRP A 6 -1.902 1.639 -0.831 1.00 0.00 H new ATOM 0 HA TRP A 6 0.654 2.443 0.515 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.181 2.891 1.386 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.210 2.045 2.574 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.230 5.271 2.392 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.472 7.079 2.954 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.006 2.490 1.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.403 7.258 3.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 4.239 3.503 2.111 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.443 5.882 2.778 1.00 0.00 H new ATOM 113 N LYS A 7 -1.241 -0.213 0.536 1.00 0.00 N ATOM 114 CA LYS A 7 -1.166 -1.685 0.761 1.00 0.00 C ATOM 115 C LYS A 7 0.022 -2.276 -0.009 1.00 0.00 C ATOM 116 O LYS A 7 0.703 -3.153 0.485 1.00 0.00 O ATOM 117 CB LYS A 7 -2.494 -2.238 0.237 1.00 0.00 C ATOM 118 CG LYS A 7 -2.367 -3.744 -0.007 1.00 0.00 C ATOM 119 CD LYS A 7 -2.478 -4.032 -1.505 1.00 0.00 C ATOM 120 CE LYS A 7 -3.450 -5.192 -1.733 1.00 0.00 C ATOM 121 NZ LYS A 7 -2.712 -6.405 -1.283 1.00 0.00 N ATOM 0 H LYS A 7 -2.121 0.123 0.144 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.015 -1.939 1.810 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.289 -2.042 0.956 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.770 -1.732 -0.688 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.411 -4.105 0.373 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.148 -4.278 0.535 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.826 -3.143 -2.032 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.498 -4.280 -1.912 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.369 -5.055 -1.163 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.734 -5.269 -2.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.240 -7.256 -1.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.770 -6.422 -1.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.609 -6.385 -0.248 1.00 0.00 H new ATOM 135 N PRO A 8 0.237 -1.767 -1.193 1.00 0.00 N ATOM 136 CA PRO A 8 1.379 -2.282 -1.997 1.00 0.00 C ATOM 137 C PRO A 8 2.642 -1.473 -1.693 1.00 0.00 C ATOM 138 O PRO A 8 3.692 -2.020 -1.423 1.00 0.00 O ATOM 139 CB PRO A 8 0.941 -2.075 -3.443 1.00 0.00 C ATOM 140 CG PRO A 8 -0.049 -0.963 -3.382 1.00 0.00 C ATOM 141 CD PRO A 8 -0.738 -1.074 -2.050 1.00 0.00 C ATOM 0 HA PRO A 8 1.615 -3.324 -1.781 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.787 -1.818 -4.080 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.495 -2.980 -3.855 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.446 0.003 -3.483 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.768 -1.039 -4.198 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.992 -0.092 -1.650 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -1.668 -1.636 -2.129 1.00 0.00 H new ATOM 149 N ILE A 9 2.546 -0.172 -1.731 1.00 0.00 N ATOM 150 CA ILE A 9 3.740 0.670 -1.440 1.00 0.00 C ATOM 151 C ILE A 9 4.358 0.251 -0.103 1.00 0.00 C ATOM 152 O ILE A 9 5.511 0.518 0.171 1.00 0.00 O ATOM 153 CB ILE A 9 3.206 2.103 -1.372 1.00 0.00 C ATOM 154 CG1 ILE A 9 3.015 2.640 -2.793 1.00 0.00 C ATOM 155 CG2 ILE A 9 4.202 2.992 -0.625 1.00 0.00 C ATOM 156 CD1 ILE A 9 1.530 2.904 -3.045 1.00 0.00 C ATOM 0 H ILE A 9 1.694 0.343 -1.951 1.00 0.00 H new ATOM 0 HA ILE A 9 4.520 0.568 -2.194 1.00 0.00 H new ATOM 0 HB ILE A 9 2.252 2.108 -0.844 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.586 3.559 -2.925 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.395 1.921 -3.519 1.00 0.00 H new ATOM 0 HG21 ILE A 9 3.817 4.011 -0.579 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.342 2.611 0.387 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.158 2.988 -1.149 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.395 3.286 -4.057 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.971 1.975 -2.930 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.164 3.639 -2.328 1.00 0.00 H new ATOM 168 N LYS A 10 3.598 -0.408 0.729 1.00 0.00 N ATOM 169 CA LYS A 10 4.142 -0.849 2.045 1.00 0.00 C ATOM 170 C LYS A 10 5.226 -1.907 1.834 1.00 0.00 C ATOM 171 O LYS A 10 6.161 -2.016 2.603 1.00 0.00 O ATOM 172 CB LYS A 10 2.946 -1.445 2.789 1.00 0.00 C ATOM 173 CG LYS A 10 3.377 -1.868 4.195 1.00 0.00 C ATOM 174 CD LYS A 10 4.060 -3.236 4.131 1.00 0.00 C ATOM 175 CE LYS A 10 3.453 -4.159 5.190 1.00 0.00 C ATOM 176 NZ LYS A 10 4.166 -3.817 6.453 1.00 0.00 N ATOM 0 H LYS A 10 2.625 -0.660 0.555 1.00 0.00 H new ATOM 0 HA LYS A 10 4.598 -0.031 2.602 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.140 -0.713 2.849 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.556 -2.304 2.243 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.059 -1.129 4.615 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.510 -1.913 4.854 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.935 -3.671 3.139 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.132 -3.128 4.299 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.379 -3.997 5.286 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.595 -5.207 4.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.804 -4.410 7.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.185 -3.988 6.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.007 -2.815 6.681 1.00 0.00 H new ATOM 190 N LYS A 11 5.109 -2.686 0.795 1.00 0.00 N ATOM 191 CA LYS A 11 6.134 -3.736 0.530 1.00 0.00 C ATOM 192 C LYS A 11 7.342 -3.123 -0.184 1.00 0.00 C ATOM 193 O LYS A 11 8.464 -3.556 -0.010 1.00 0.00 O ATOM 194 CB LYS A 11 5.436 -4.753 -0.373 1.00 0.00 C ATOM 195 CG LYS A 11 4.405 -5.537 0.441 1.00 0.00 C ATOM 196 CD LYS A 11 3.418 -6.222 -0.506 1.00 0.00 C ATOM 197 CE LYS A 11 2.160 -6.622 0.267 1.00 0.00 C ATOM 198 NZ LYS A 11 1.057 -6.551 -0.731 1.00 0.00 N ATOM 0 H LYS A 11 4.348 -2.642 0.117 1.00 0.00 H new ATOM 0 HA LYS A 11 6.504 -4.194 1.447 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.948 -4.243 -1.203 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.169 -5.435 -0.805 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.905 -6.281 1.061 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.872 -4.866 1.115 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.157 -5.550 -1.324 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.879 -7.103 -0.952 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.254 -7.626 0.681 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.979 -5.947 1.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.159 -6.812 -0.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.987 -5.582 -1.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.253 -7.209 -1.512 1.00 0.00 H new ATOM 212 N LEU A 12 7.120 -2.118 -0.987 1.00 0.00 N ATOM 213 CA LEU A 12 8.254 -1.476 -1.711 1.00 0.00 C ATOM 214 C LEU A 12 9.255 -0.892 -0.711 1.00 0.00 C ATOM 215 O LEU A 12 10.425 -0.742 -1.004 1.00 0.00 O ATOM 216 CB LEU A 12 7.614 -0.364 -2.542 1.00 0.00 C ATOM 217 CG LEU A 12 7.375 -0.864 -3.968 1.00 0.00 C ATOM 218 CD1 LEU A 12 6.181 -0.125 -4.575 1.00 0.00 C ATOM 219 CD2 LEU A 12 8.622 -0.598 -4.815 1.00 0.00 C ATOM 0 H LEU A 12 6.202 -1.714 -1.173 1.00 0.00 H new ATOM 0 HA LEU A 12 8.802 -2.184 -2.332 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.671 -0.055 -2.091 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.262 0.512 -2.557 1.00 0.00 H new ATOM 0 HG LEU A 12 7.168 -1.934 -3.948 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.011 -0.481 -5.591 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.293 -0.311 -3.972 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.388 0.945 -4.596 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.454 -0.954 -5.832 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.827 0.472 -4.834 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.474 -1.123 -4.383 1.00 0.00 H new ATOM 231 N PHE A 13 8.803 -0.561 0.467 1.00 0.00 N ATOM 232 CA PHE A 13 9.727 0.014 1.486 1.00 0.00 C ATOM 233 C PHE A 13 10.821 -0.998 1.839 1.00 0.00 C ATOM 234 O PHE A 13 10.685 -2.178 1.584 1.00 0.00 O ATOM 235 CB PHE A 13 8.846 0.298 2.703 1.00 0.00 C ATOM 236 CG PHE A 13 9.253 1.613 3.324 1.00 0.00 C ATOM 237 CD1 PHE A 13 9.381 2.755 2.524 1.00 0.00 C ATOM 238 CD2 PHE A 13 9.501 1.690 4.699 1.00 0.00 C ATOM 239 CE1 PHE A 13 9.759 3.974 3.099 1.00 0.00 C ATOM 240 CE2 PHE A 13 9.878 2.909 5.275 1.00 0.00 C ATOM 241 CZ PHE A 13 10.007 4.051 4.475 1.00 0.00 C ATOM 0 H PHE A 13 7.834 -0.664 0.768 1.00 0.00 H new ATOM 0 HA PHE A 13 10.230 0.912 1.128 1.00 0.00 H new ATOM 0 HB2 PHE A 13 7.798 0.333 2.406 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.944 -0.506 3.432 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.188 2.695 1.463 1.00 0.00 H new ATOM 0 HD2 PHE A 13 9.402 0.809 5.316 1.00 0.00 H new ATOM 0 HE1 PHE A 13 9.859 4.855 2.482 1.00 0.00 H new ATOM 0 HE2 PHE A 13 10.069 2.969 6.336 1.00 0.00 H new ATOM 0 HZ PHE A 13 10.298 4.991 4.919 1.00 0.00 H new HETATM 251 N NH2 A 14 11.911 -0.581 2.422 1.00 0.00 N TER 254 NH2 A 14